4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid

C12H16BrNO2 — CID 81382738

IUPAC4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
SMILESC[C@H](NCCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRVHNSQLDEMXUNX-VIFPVBQESA-N
MW286.17 g/mol
LogP2.96
Rot. Bonds6

About 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid

4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid (PubChem CID 81382738) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
PubChem CID81382738
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
SMILESC[C@H](NCCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRVHNSQLDEMXUNX-VIFPVBQESA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
3-[1-(3-bromophenyl)ethylamino]-N-tert-butylpropanamide
CID 115605352
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid?
The IUPAC name of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid (CID 81382738) is 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid is C[C@H](NCCCC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid?
The InChIKey is RVHNSQLDEMXUNX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid?
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 81382738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).